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Information card for entry 8102865
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| Coordinates | 8102865.cif |
|---|---|
| External links | PubChem |
| Chemical name | (+)-sinoracutine,C~17~H~17~NO~3~ |
|---|---|
| Formula | C17 H17 N O3 |
| Calculated formula | C17 H17 N O3 |
| SMILES | O(c1ccc2C=CC3=CC(=O)[C@@H]4N(CC[C@]34c2c1O)C)C.O(c1ccc2C=CC3=CC(=O)[C@H]4N(CC[C@@]34c2c1O)C)C |
| Title of publication | Crystal structure of 11-hydroxy-10-methoxy-3-methyl-1,2,3,3a-tetrahydro-4H-benzo[6,7]indeno-[1,7a-b]pyrrol-4-one, C17H17NO3, a (+)-sinoracutine at 93 K |
| Authors of publication | Bing-Rui Liu; Xiao-Ling Wang; Jun-Ru Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 4 |
| Pages of publication | 733 |
| a | 14.888 ± 0.003 Å |
| b | 10.331 ± 0.002 Å |
| c | 17.724 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2726.1 ± 1 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102865.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102865.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102865.cif |
| 13604 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102865 via cif-deposit CGI script. |
8102865.cif |
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